Chemical Properties of Hexanoic acid, hexyl ester (CAS 6378-65-0)

InChI

InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3

InChI Key

NCDCLPBOMHPFCV-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCCCOC(=O)CCCCC

Molecular Weight¹

200.32

CAS

6378-65-0

Other Names

• Hexyl caproate
• Hexyl hexanoate
• Hexyl hexoate
• Hexyl n-hexanoate
• n-Hexyl caproate
• n-Hexyl hexanoate
• n-Hexyl n-hexanoate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-183.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-535.81	kJ/mol	Joback Calculated Property
ΔfusH°	29.62	kJ/mol	Joback Calculated Property
ΔvapH°	51.46	kJ/mol	Joback Calculated Property
log10WS	-3.71		Crippen Calculated Property
logPoct/wat	3.690		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1851.52	kPa	Joback Calculated Property
Inp	[1353.00; 1394.00]
Inp	1392.00		NIST
Inp	1381.00		NIST
Inp	1371.00		NIST
Inp	1370.00		NIST
Inp	1372.00		NIST
Inp	1370.00		NIST
Inp	1369.00		NIST
Inp	1374.00		NIST
Inp	1369.00		NIST
Inp	1370.00		NIST
Inp	1383.00		NIST
Inp	1371.00		NIST
Inp	1385.00		NIST
Inp	1386.00		NIST
Inp	1385.00		NIST
Inp	1386.00		NIST
Inp	1386.00		NIST
Inp	1371.00		NIST
Inp	1371.00		NIST
Inp	1371.00		NIST
Inp	1370.00		NIST
Inp	1387.00		NIST
Inp	Outlier 1356.00		NIST
Inp	1368.00		NIST
Inp	1390.00		NIST
Inp	1371.00		NIST
Inp	1376.00		NIST
Inp	1376.00		NIST
Inp	1384.00		NIST
Inp	1382.00		NIST
Inp	1386.00		NIST
Inp	1378.00		NIST
Inp	1393.00		NIST
Inp	1384.00		NIST
Inp	1384.00		NIST
Inp	1371.00		NIST
Inp	1383.00		NIST
Inp	Outlier 1353.00		NIST
Inp	1385.00		NIST
Inp	1385.00		NIST
Inp	1383.00		NIST
Inp	1385.00		NIST
Inp	1371.00		NIST
Inp	1377.00		NIST
Inp	1384.00		NIST
Inp	1385.00		NIST
Inp	1387.00		NIST
Inp	1367.00		NIST
Inp	1373.00		NIST
Inp	1366.00		NIST
Inp	1373.00		NIST
Inp	1374.00		NIST
Inp	1368.00		NIST
Inp	1371.00		NIST
Inp	1370.00		NIST
Inp	1380.00		NIST
Inp	1370.00		NIST
Inp	1379.00		NIST
Inp	1371.00		NIST
Inp	1370.00		NIST
Inp	1394.00		NIST
Inp	1386.00		NIST
Inp	1392.00		NIST
Inp	1383.00		NIST
Inp	1371.00		NIST
Inp	1392.00		NIST
Inp	1375.00		NIST
Inp	1387.00		NIST
Inp	1383.00		NIST
Inp	1371.00		NIST
Inp	1367.00		NIST
Inp	1383.00		NIST
Inp	1370.00		NIST
Inp	1379.00		NIST
Inp	1367.00		NIST
Inp	1369.00		NIST
Inp	1371.00		NIST
Inp	1376.00		NIST
Inp	1371.00		NIST
Inp	1383.00		NIST
Inp	1379.00		NIST
Inp	1385.00		NIST
Inp	Outlier 1356.00		NIST
I	[1581.00; 1621.00]
I	1599.00		NIST
I	1599.00		NIST
I	1608.00		NIST
I	Outlier 1581.00		NIST
I	1597.00		NIST
I	1597.00		NIST
I	1597.00		NIST
I	1596.00		NIST
I	1599.00		NIST
I	1599.00		NIST
I	1589.00		NIST
I	1608.00		NIST
I	1606.00		NIST
I	1608.00		NIST
I	1612.00		NIST
I	1617.00		NIST
I	1583.00		NIST
I	1611.00		NIST
I	1603.00		NIST
I	1608.00		NIST
I	1618.00		NIST
I	1614.00		NIST
I	1606.00		NIST
I	1619.00		NIST
I	Outlier 1581.00		NIST
I	1600.00		NIST
I	1600.00		NIST
I	1600.00		NIST
I	1600.00		NIST
I	1598.00		NIST
I	1613.00		NIST
I	1598.00		NIST
I	1620.00		NIST
I	1621.00		NIST
I	1621.00		NIST
I	1593.00		NIST
I	1603.00		NIST
I	1617.00		NIST
I	1599.00		NIST
I	1619.00		NIST
I	1613.00		NIST
I	1593.00		NIST
Tboil	518.58 ± 0.30	K	NIST
Tc	720.05	K	Joback Calculated Property
Tfus	217.90 ± 0.40	K	NIST
Ttriple	217.00	K	Heat ca...
Vc	0.732	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[464.17; 549.22]	J/mol×K	[550.25; 720.05]
T(K) Ideal gas heat capacity (J/mol×K) 460 480 500 520 540 550 600 650 700
Cp,gas	464.17	J/mol×K	550.25	Joback Calculated Property
Cp,gas	479.84	J/mol×K	578.55	Joback Calculated Property
Cp,gas	494.90	J/mol×K	606.85	Joback Calculated Property
Cp,gas	509.36	J/mol×K	635.15	Joback Calculated Property
Cp,gas	523.23	J/mol×K	663.45	Joback Calculated Property
Cp,gas	536.51	J/mol×K	691.75	Joback Calculated Property
Cp,gas	549.22	J/mol×K	720.05	Joback Calculated Property
η	[0.0001878; 0.0030867]	Pa×s	[297.16; 550.25]
T(K) Dynamic viscosity (Pa×s) 0 5.00e-4 1.00e-3 1.50e-3 2.00e-3 2.50e-3 3.00e-3 300 400 500
η	0.0030867	Pa×s	297.16	Joback Calculated Property
η	0.0014485	Pa×s	339.34	Joback Calculated Property
η	0.0008035	Pa×s	381.52	Joback Calculated Property
η	0.0005012	Pa×s	423.70	Joback Calculated Property
η	0.0003406	Pa×s	465.89	Joback Calculated Property
η	0.0002467	Pa×s	508.07	Joback Calculated Property
η	0.0001878	Pa×s	550.25	Joback Calculated Property
Pvap	[3.13e-03; 0.15]	kPa	[298.40; 347.30]
T(K) Vapor pressure (kPa) 0 0.02 0.04 0.06 0.08 0.1 0.12 0.14 300 320 340
Pvap	3.13e-03	kPa	298.40	Biomass...
Pvap	4.90e-03	kPa	303.20	Biomass...
Pvap	7.32e-03	kPa	308.00	Biomass...
Pvap	0.01	kPa	312.80	Biomass...
Pvap	0.01	kPa	312.80	Biomass...
Pvap	0.02	kPa	317.70	Biomass...
Pvap	0.03	kPa	322.60	Biomass...
Pvap	0.04	kPa	327.50	Biomass...
Pvap	0.05	kPa	332.40	Biomass...
Pvap	0.08	kPa	337.30	Biomass...
Pvap	0.11	kPa	342.30	Biomass...
Pvap	0.14	kPa	347.30	Biomass...
Pvap	0.15	kPa	347.30	Biomass...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[392.32; 549.11]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.51432e+01
Coefficient B			-4.55839e+03
Coefficient C			-8.54740e+01
Temperature range, min.			392.32
Temperature range, max.			549.11
T(K) Vapor pressure (kPa) 0 50 100 150 200 400 450 500 550
Pvap	1.33	kPa	392.32	Calculated Property
Pvap	2.96	kPa	409.74	Calculated Property
Pvap	6.06	kPa	427.16	Calculated Property
Pvap	11.58	kPa	444.58	Calculated Property
Pvap	20.84	kPa	462.00	Calculated Property
Pvap	35.60	kPa	479.43	Calculated Property
Pvap	58.11	kPa	496.85	Calculated Property
Pvap	91.15	kPa	514.27	Calculated Property
Pvap	138.04	kPa	531.69	Calculated Property
Pvap	202.63	kPa	549.11	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, hexyl ester.

Sources

• Crippen Method
• Crippen Method
• Heat capacities of potential organic phase change materials
• Biomass Valorization: Thermodynamics of the Guerbet Condensation Reaction
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.